Results 21 to 30 of about 68,378 (315)
Química Nova, 2010 Quantum chemical calculations were performed in order to obtain molecular properties such as electronic density, dipole moment, atomic charges, and bond lengths, which were compared to qualitative results based on the theories of the organic chemistry ...
Régis Casimiro Leal +3 more
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International Journal of New Chemistry, 2020 A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity.
Maryam Sartipi
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On Dipole Moments and Hydrogen Bond Identification in Water Clusters [PDF]
The Journal of Physical Chemistry A, 2016 It is demonstrated that the localized orbitals calculated for a water cluster have small delocalization tails along the hydrogen bonds, that are crucial in determining the resulting dipole moments of the system. (By cutting them, one gets much smaller dipole moments for the individual monomers-close to the values one obtains by using a Bader-type ...
Bakó, Imre, Mayer, István
openaire +4 more sources
Using the Extended-Rydberg Function to Study Some of Spectral Properties of Some Molecules [PDF]
مجلة جامعة الانبار للعلوم الصرفة, 2017 In this work, (Extended-Rydberg function) has been used to determine the values of the energy and the form of the energy curve and some Spectral characteristics of some Germanium-Tetrahalides (GeBr4 and GeI4) by depending on dissociation energy, bond ...
Adil N. Ayyash
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Theoretical electronic structure of the cadmium monohalide molecules CdX (X = F, Cl, Br, I)
AIP Advances, 2017 The potential energy and dipole moment curves for the lowest electronic states in the representation 2s+1Λ(±) of CdX (X = F, Cl, Br, I) molecules are investigated via complete active space self-consistent field (CASSCF) and multi-reference configuration ...
Khalil Badreddine, Mahmoud Korek
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Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands
Bulletin of the Chemical Society of Ethiopia, 2014 In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
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Results in Chemistry, 2021 1-(Phenyl(piperidin-1-yl)methyl)naphthalene-2-ol was synthesized and characterized utilizing spectroscopic techniques (FT-IR, FT-Raman, UV–Visible, NMR, Mass and CHNS analysis).
P. Rajamani +4 more
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A Density Functional Theory Study of 4-OH Aldehydes
Chemistry Proceedings, 2023 According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set ...
Huda Khanam, Ruchi Singh, Jyoti Pandey
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Infrared vibrational spectra of CH3+ and its deuterated isotopologues
AIP Advances, 2019 We report a theoretical study of the infrared (IR) vibrational spectra of CH3+ and its deuterated isotopologues. We also report exothermicities for reactions of these species with HD and D2.
Gunnar Nyman, Hua-Gen Yu
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Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations
Crystals, 2020 Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer.
Rafael Barbas +4 more
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